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ANALYTICONDISCOVERY-ZINC04260398

 MMsINC code: MMs00034485
Type: Ionized
Formula: C28H32N3O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C2CCN(CC2)C(=O)C)=CC=C1c1cc2c(cc1)
cccc2
InChI:   InChI=1/C28H31N3O2/c1-19(32)29-12-10-25(11-13-29)30-16-20-14-24(18-30)27-9-8-26(28(33)31(27)17-20)23-7-6-21-4-2-3-5-22(21)15-23/h2-9,15,20,24-25H,10-14,16-18H2,1H3/p+1/t20-,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.583 g/mol  logS: -5.3706  SlogP: 2.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110492  Sterimol/B1: 2.5187  Sterimol/B2: 2.63356  Sterimol/B3: 5.57842
  Sterimol/B4: 11.2661  Sterimol/L: 17.366 
 
 Surface and Volume Properties
  Accessible surface: 725.595  Positive charged surface: 493.075  Negative charged surface: 223.289  Volume: 446
  Hydrophobic surface: 648.863  Hydrophilic surface: 76.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00034484
ANALYTICONDISCOVERY-ZINC04260398